(E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one

C19H18FN3O3 — CID 22209642

IUPAC(E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one
SMILESCCCc1nc(/C(O)=C\C(=O)c2ccc(Cc3ccc(F)cc3)o2)n[nH]1
InChIInChI=1S/C19H18FN3O3/c1-2-3-18-21-19(23-22-18)16(25)11-15(24)17-9-8-14(26-17)10-12-4-6-13(20)7-5-12/h4-9,11,25H,2-3,10H2,1H3,(H,21,22,23)/b16-11+
InChIKeyNCDGSCSPHBXWME-LFIBNONCSA-N
MW355.37 g/mol
LogP3.86
Rot. Bonds7

About (E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one

(E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one (PubChem CID 22209642) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is (E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one
PubChem CID22209642
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name(E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one
SMILESCCCc1nc(/C(O)=C\C(=O)c2ccc(Cc3ccc(F)cc3)o2)n[nH]1
InChIInChI=1S/C19H18FN3O3/c1-2-3-18-21-19(23-22-18)16(25)11-15(24)17-9-8-14(26-17)10-12-4-6-13(20)7-5-12/h4-9,11,25H,2-3,10H2,1H3,(H,21,22,23)/b16-11+
InChIKeyNCDGSCSPHBXWME-LFIBNONCSA-N
XLogP3.86
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one
CID 509499
(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one
CID 6478848
6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid
CID 6478850
methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 22209624
1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138476
1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139495
3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139946
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2-hydroxy-4-oxo-N-pyridin-2-ylbut-2-enamide
CID 69138597
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
CID 91404110
N-(1,2-oxazol-5-ylmethyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 114186847
1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-(methylamino)propan-1-one
CID 141277071
N-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 103010377

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one (CID 22209642) is (E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one is CCCc1nc(/C(O)=C\C(=O)c2ccc(Cc3ccc(F)cc3)o2)n[nH]1.
What is the InChIKey of (E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one?
The InChIKey is NCDGSCSPHBXWME-LFIBNONCSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-2-3-18-21-19(23-22-18)16(25)11-15(24)17-9-8-14(26-17)10-12-4-6-13(20)7-5-12/h4-9,11,25H,2-3,10H2,1H3,(H,21,22,23)/b16-11+.
What are the key properties of (E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one?
(E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one has a molecular weight of 355.37 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 22209642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).